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[ CAS No. 1173047-86-3 ] {[proInfo.proName]}

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Chemical Structure| 1173047-86-3
Chemical Structure| 1173047-86-3
Structure of 1173047-86-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1173047-86-3 ]

CAS No. :1173047-86-3 MDL No. :MFCD11505546
Formula : C9H13BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :KMJLJHXKDTUCRP-UHFFFAOYSA-N
M.W : 250.56 Pubchem ID :42956122
Synonyms :

Calculated chemistry of [ 1173047-86-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.28
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0794 mg/ml ; 0.000317 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.216 mg/ml ; 0.00086 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0477 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.3

Safety of [ 1173047-86-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1173047-86-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1173047-86-3 ]
  • Downstream synthetic route of [ 1173047-86-3 ]

[ 1173047-86-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 1173047-86-3 ]
  • [ 214973-83-8 ]
YieldReaction ConditionsOperation in experiment
11.4 g With triethylamine In dichloromethane at 20℃; for 18 h; Step 1: tert-butyl (2-(4-bromophenyl)propan-2-yl)carbamate: A solution of 2- (4- bromophenyl)propan-2-amine hydrochloride (10 g, 39.9 mmol) and Et3N (5.84 ml, 41.9 mmol) in DCM (100 ml) was treated with Boc20 (9.15 g, 41.9 mmol) and stirred at RT for 18 h. The reaction mixture was washed with a saturated NH4Cl(aq) (100 ml) and the organic phase was concentrated in vacuo. The residue was purified by columnchromatography (220 g cartridge, 0-30percent EtOAc/isohexane) to afford the title compound (11.4 g, 35.0 mmol, 97percent purity) as a flocculent white solid. LCMS (Method 1): m/z 258 (M+H-C4H8)+ at 2.64 min.
Reference: [1] Patent: WO2016/102672, 2016, A2, . Location in patent: Page/Page column 104
[2] Patent: WO2017/68412, 2017, A1, . Location in patent: Page/Page column 276
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